Molecular docking analysis on antifungal properties of acid condensate produced from palm kernel shell

• Main Authors: Wan Azman, Wan Nur Dinie Hidayah, Mohd. Hamzah, Mohd. Amir Asyraf, Yahayu, Maizatulakmal, Zakaria, Zainul Akmar
• Format: Article
• Published: John Wiley and Sons Inc 2023
• Subjects: TP Chemical technology
• Online Access: http://eprints.utm.my/106899/; http://dx.doi.org/10.1002/tqem.21942

The rise in the number of fungi that resisted antifungal action is of serious concern nowadays. In this study, the potential of acid condensate (AC) produced from microwave-assisted pyrolysis of palm kernel shell (PKS) was investigated for its antifungal properties through molecular docking evaluation. The phenolic-rich AC was determined for its chemical compositions using the GC–MS analysis where compounds with the highest phenolics content were further evaluated (using the Autodock Tools 1.5.7) for its potential enzymes/protein binding properties. From the GC–MS analysis, catechol, guaiacol and syringol were present at highest percentages. This directly correlates with results obtained from the molecular docking works where all these ligands managed to bind (indicated by H-bond, p-stacking, hydrophobic interaction) with some of the amino acid at the active sites which indicate its potential to inhibit substrate binding of this enzyme. As a conclusion, this study demonstrated the potential use of AC from agricultural biomass such as PKS as a natural-based antifungal agent that can reduce environmental and health impacts.